3-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal

C14H17FO3 — CID 117383689

IUPAC3-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal
SMILESCC(C)(F)c1cc(CCC=O)c2c(c1)OCCO2
InChIInChI=1S/C14H17FO3/c1-14(2,15)11-8-10(4-3-5-16)13-12(9-11)17-6-7-18-13/h5,8-9H,3-4,6-7H2,1-2H3
InChIKeyONNKJMDOIRKXES-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.79
Rot. Bonds4

About 3-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal

3-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal (PubChem CID 117383689) has the molecular formula C14H17FO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is 3-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal.

Molecular Properties

Compound Name3-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal
PubChem CID117383689
Molecular FormulaC14H17FO3
Molecular Weight252.28 g/mol
Exact Mass252.12
IUPAC Name3-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal
SMILESCC(C)(F)c1cc(CCC=O)c2c(c1)OCCO2
InChIInChI=1S/C14H17FO3/c1-14(2,15)11-8-10(4-3-5-16)13-12(9-11)17-6-7-18-13/h5,8-9H,3-4,6-7H2,1-2H3
InChIKeyONNKJMDOIRKXES-UHFFFAOYSA-N
XLogP2.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]cyclopropan-1-amine
CID 117417390
1-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methoxymethanamine
CID 117391054
[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]methanesulfonyl chloride
CID 117475244
4-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
CID 70645558
1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-amine
CID 117396096
1-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-(methylamino)ethanol
CID 117426485
3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanal
CID 117404236
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanal
CID 117430265
(2S)-5-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)pentan-2-amine
CID 90210552
3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanal
CID 117294642
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal
CID 117404235
3-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanal
CID 117389951

Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal?
The IUPAC name of 3-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal (CID 117383689) is 3-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal.
What is the SMILES notation for 3-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal?
The canonical SMILES for 3-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal is CC(C)(F)c1cc(CCC=O)c2c(c1)OCCO2.
What is the InChIKey of 3-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal?
The InChIKey is ONNKJMDOIRKXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3/c1-14(2,15)11-8-10(4-3-5-16)13-12(9-11)17-6-7-18-13/h5,8-9H,3-4,6-7H2,1-2H3.
What are the key properties of 3-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal?
3-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal has a molecular weight of 252.28 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal is sourced from PubChem (CID 117383689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).